diff --git a/examples/PACKAGES/pace/README.md b/examples/PACKAGES/pace/README.md index ab2d3a54f5..66254b5241 100644 --- a/examples/PACKAGES/pace/README.md +++ b/examples/PACKAGES/pace/README.md @@ -5,5 +5,5 @@ compute/latte_cell_0.data # lammps data file with C-H-O structure compute/latte_cell_0.xyz # xyz file with C-H-O structure compute/coupling_coefficients.yace # .yace file containing coupling coefficients (or ACE potential parameters) -compute/in.lammps # input file for calling `compute pace` +compute/in.compute # input file for calling `compute pace` diff --git a/examples/PACKAGES/pace/compute/README.md b/examples/PACKAGES/pace/compute/README.md deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/examples/PACKAGES/pace/compute/in.lammps b/examples/PACKAGES/pace/compute/in.compute similarity index 100% rename from examples/PACKAGES/pace/compute/in.lammps rename to examples/PACKAGES/pace/compute/in.compute diff --git a/examples/PACKAGES/pace/compute/log.5Dec23.compute.g++.1 b/examples/PACKAGES/pace/compute/log.5Dec23.compute.g++.1 new file mode 100644 index 0000000000..e5036cfe5b --- /dev/null +++ b/examples/PACKAGES/pace/compute/log.5Dec23.compute.g++.1 @@ -0,0 +1,81 @@ +LAMMPS (21 Nov 2023) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +#info all out log +units metal +atom_style atomic +boundary p p p +atom_modify map hash +boundary p p p +read_data latte_cell_0.data +Reading data file ... + orthogonal box = (0 0 0) to (12 12 12) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 161 atoms + read_data CPU = 0.001 seconds +mass 1 1.00 +mass 2 14.00 +mass 3 15.999 + + # potential settings + +pair_style zero 5.7 +pair_coeff * * + +compute pace all pace coupling_coefficients.yace 1 0 + +thermo 1 +thermo_style custom step temp c_pace[1][183] + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.7 + ghost atom cutoff = 7.7 + binsize = 3.85, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) compute pace, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.993 | 6.993 | 6.993 Mbytes + Step Temp c_pace[1][183] + 0 0 8.6885642 +Loop time of 1.217e-06 on 1 procs for 0 steps with 161 atoms + +164.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.217e-06 | | |100.00 + +Nlocal: 161 ave 161 max 161 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1754 ave 1754 max 1754 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14230 ave 14230 max 14230 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 28460 ave 28460 max 28460 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 28460 +Ave neighs/atom = 176.77019 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pace/compute/log.5Dec23.compute.g++.4 b/examples/PACKAGES/pace/compute/log.5Dec23.compute.g++.4 new file mode 100644 index 0000000000..49ca6129b6 --- /dev/null +++ b/examples/PACKAGES/pace/compute/log.5Dec23.compute.g++.4 @@ -0,0 +1,81 @@ +LAMMPS (21 Nov 2023) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +#info all out log +units metal +atom_style atomic +boundary p p p +atom_modify map hash +boundary p p p +read_data latte_cell_0.data +Reading data file ... + orthogonal box = (0 0 0) to (12 12 12) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 161 atoms + read_data CPU = 0.001 seconds +mass 1 1.00 +mass 2 14.00 +mass 3 15.999 + + # potential settings + +pair_style zero 5.7 +pair_coeff * * + +compute pace all pace coupling_coefficients.yace 1 0 + +thermo 1 +thermo_style custom step temp c_pace[1][183] + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.7 + ghost atom cutoff = 7.7 + binsize = 3.85, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) compute pace, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.97 | 6.97 | 6.971 Mbytes + Step Temp c_pace[1][183] + 0 0 8.6885642 +Loop time of 1.979e-06 on 4 procs for 0 steps with 161 atoms + +164.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.979e-06 | | |100.00 + +Nlocal: 40.25 ave 44 max 35 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Nghost: 1134.5 ave 1159 max 1117 min +Histogram: 1 1 0 0 1 0 0 0 0 1 +Neighs: 3557.5 ave 4115 max 3189 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +FullNghs: 7115 ave 7755 max 6158 min +Histogram: 1 0 0 0 1 0 0 0 0 2 + +Total # of neighbors = 28460 +Ave neighs/atom = 176.77019 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00